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All results from a given calculation for CCH2 (vinylidene)

using model chemistry: CCSD=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
2 1 yes C2V 3B2

State 1 (1A1)

Jump to S2C1
Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (3B2)

Jump to S1C1
Energy calculated at CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-76.972705
Energy at 298.15K-76.972774
HF Energy-76.741629
Nuclear repulsion energy23.271273
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3100 3100 3.62      
2 A1 1574 1574 4.80      
3 A1 1407 1407 2.71      
4 B1 783 783 14.56      
5 B2 3191 3191 5.03      
6 B2 1003 1003 1.47      

Unscaled Zero Point Vibrational Energy (zpe) 5529.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5529.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVDZ
ABC
9.37442 1.24139 1.09623

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.493
C2 0.000 0.000 0.845
H3 0.000 0.945 -1.059
H4 0.000 -0.945 -1.059

Atom - Atom Distances (Å)
  C1 C2 H3 H4
C11.33811.10121.1012
C21.33812.12562.1256
H31.10122.12561.8891
H41.10122.12561.8891

picture of vinylidene state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability